Showing Compound Iminodiacetate (FDB028424)

Record Information

Version

1.0

Creation date

2011-09-21 01:39:35 UTC

Update date

2015-07-21 06:59:25 UTC

Primary ID

FDB028424

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Iminodiacetate

Description

Iminodiacetic acid (IDA) is an polyamino carboxylic acid. The iminodiacetate anion can act as a tridentate ligand to form a metal complex with two, fused, five membered chelate rings. The proton on the nitrogen atom can be replaced by a carbon atom of a polymer to create an ion-exchange resin, such as chelex 100. IDA forms stronger complexes than the bidentate ligand glycine and weaker complexes than the tetradentate ligand nitrilotriacetic acid. -- Wikipedia [HMDB]

CAS Number

142-73-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
2,2'-Azanediyldiacetate	Generator
2,2'-Azanediyldiacetic acid	ChEBI
2,2'-Iminodiacetate	Generator
2,2'-Iminodiacetic acid	ChEBI
2-[(Carboxymethyl)amino]acetate	Generator
2-[(Carboxymethyl)amino]acetic acid	ChEBI
Aminodiacetate	Generator
Aminodiacetic acid	ChEBI
Bis(carboxymethyl)amine	ChEBI
Diglycine	ChEBI

Showing 1 to 10 of 25 entries

Predicted Properties

Property	Value	Source
Water Solubility	36.9 g/L	ALOGPS
logP	-2.5	ALOGPS
logP	-4.1	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	2.12	ChemAxon
pKa (Strongest Basic)	8.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	26.86 m³·mol⁻¹	ChemAxon
Polarizability	11.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H7NO4

IUPAC name

2-[(carboxymethyl)amino]acetic acid

InChI Identifier

InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)

InChI Key

NBZBKCUXIYYUSX-UHFFFAOYSA-N

Isomeric SMILES

OC(=O)CNCC(O)=O

Average Molecular Weight

133.1027

Monoisotopic Molecular Weight

133.037507717

Classification

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Dicarboxylic acid or derivatives
Amino acid
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycine derivative (CHEBI:24786 )
amino dicarboxylic acid (CHEBI:24786 )
non-proteinogenic alpha-amino acid (CHEBI:24786 )

Ontology

Disposition

Biological location:

Biofluid and excreta:

Role

Industrial application:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Iminodiacetate, 2 TMS, GC-MS Spectrum	splash10-03dl-1900000000-bc536bd33b5bb4d504f1	Spectrum
GC-MS	Iminodiacetate, 3 TMS, GC-MS Spectrum	splash10-001i-5980000000-f8e3bf4eb6a737036f63	Spectrum
GC-MS	Iminodiacetate, non-derivatized, GC-MS Spectrum	splash10-03dl-1900000000-bc536bd33b5bb4d504f1	Spectrum
GC-MS	Iminodiacetate, non-derivatized, GC-MS Spectrum	splash10-001i-5980000000-f8e3bf4eb6a737036f63	Spectrum
GC-MS	Iminodiacetate, non-derivatized, GC-MS Spectrum	splash10-001i-1960000000-42f0b8b3958f9e85b38f	Spectrum
Predicted GC-MS	Iminodiacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000i-9100000000-451fcc1fe69f887e037c	Spectrum
Predicted GC-MS	Iminodiacetate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-03k9-9740000000-ce4b506cbc11cc8c9ca4	Spectrum
Predicted GC-MS	Iminodiacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-6900000000-ce1ff0b0bde548998e5a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9300000000-7ffe6ab49ebab30d1c88	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-8aa1d405b1000e5ce917	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-0520ac09c2ffb0ca305a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3900000000-57e171a290e264d2ca9d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0buc-9200000000-dec8a7def44b6da0fc20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9400000000-57ab56c449e819d94318	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-9000000000-9b3c69cf26b28b50903a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7691ad1fbfdd9e569959	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9600000000-3ebb5cf862bee16e9bb3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-e0c6b60e6e3064d4c44c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e72dda8bd4f92441e1c6	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11753

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Iminodiacetate (FDB028424)

Structure for FDB028424 (Iminodiacetate)